benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C34H39N5O5S — CID 88934099

IUPACbenzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1nc(-c3ccccc3)cs1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C34H39N5O5S/c1-5-18-43-23(3)29(37-31(40)22(2)35-4)33(41)38-17-16-28-30(38)26(32-36-27(21-45-32)25-14-10-7-11-15-25)19-39(28)34(42)44-20-24-12-8-6-9-13-24/h1,6-15,21-23,26,28-30,35H,16-20H2,2-4H3,(H,37,40)/t22-,23+,26-,28+,29-,30+/m0/s1
InChIKeyOIQYKVODOZIJHG-JVLKDCSASA-N
MW629.78 g/mol
LogP3.65
Rot. Bonds11

About benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 88934099) has the molecular formula C34H39N5O5S and a molecular weight of 629.78 g/mol. Its IUPAC name is benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID88934099
Molecular FormulaC34H39N5O5S
Molecular Weight629.78 g/mol
Exact Mass629.27
IUPAC Namebenzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1nc(-c3ccccc3)cs1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C34H39N5O5S/c1-5-18-43-23(3)29(37-31(40)22(2)35-4)33(41)38-17-16-28-30(38)26(32-36-27(21-45-32)25-14-10-7-11-15-25)19-39(28)34(42)44-20-24-12-8-6-9-13-24/h1,6-15,21-23,26,28-30,35H,16-20H2,2-4H3,(H,37,40)/t22-,23+,26-,28+,29-,30+/m0/s1
InChIKeyOIQYKVODOZIJHG-JVLKDCSASA-N
XLogP3.65
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.78
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88586513
benzyl (3aR,6S,6aR)-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 88934100
benzyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 123378157
benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 89004250
benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 75985699
(2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide
CID 90051293
(3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 163442191
tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67609028
(2S)-2-(methylamino)-N-[(3R)-3-[6-[(2R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]oxyhexa-2,4-diynoxy]-1-oxo-1-[(2S)-2-[(5-phenylmethoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 59018610
(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11684489
N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 75060167
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 90051237

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 88934099) is benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is C#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1nc(-c3ccccc3)cs1)CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is OIQYKVODOZIJHG-JVLKDCSASA-N. The full InChI is InChI=1S/C34H39N5O5S/c1-5-18-43-23(3)29(37-31(40)22(2)35-4)33(41)38-17-16-28-30(38)26(32-36-27(21-45-32)25-14-10-7-11-15-25)19-39(28)34(42)44-20-24-12-8-6-9-13-24/h1,6-15,21-23,26,28-30,35H,16-20H2,2-4H3,(H,37,40)/t22-,23+,26-,28+,29-,30+/m0/s1.
What are the key properties of benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 629.78 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6S,6aR)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-prop-2-ynoxybutanoyl]-6-(4-phenyl-1,3-thiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 88934099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).